N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase编号: 675214
• 分子式: C10H16FN3O3S
• 平均质量: 277.3157432
• 单一同位素质量: 277.08964061
• SMILES: S(=O)(=O)(c1c(onc1C)C)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNS(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C10H16FN3O3S/c1-6-10(7(2)17-14-6)18(15,16)13-5-9-3-8(11)4-12-9/h8-9,12-13H,3-5H2,1-2H3/t8-,9-/m0/s1
• InChIKey: VUKQFXCMILZQNX-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3,5-dimethylisoxazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.9323344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3245413
• LogD (pH = 7.4): -1.6657171
• Log P: -1.3210572
• 摩尔折射率: 63.8572 cm^3
• 极化性: 25.040369 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: 0.09
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 3